Article
Chemistry, Inorganic & Nuclear
Jarn E. Muenzer, Gregoire H. R. Sieg, Robert Vehlies, Patrick A. Fuzon, Xiulan Xie, Bernhard Neumueller, Istemi Kuzu
Summary: The reactions of carbodiphosphorane (CDPR) ligands with group 1 and Fe(II) bis(trimethylsilyl)amides produce unique CDP-stabilized ion pairs. X-ray diffraction analysis reveals that the cationic group 1 center is coordinated by two CDPR ligands. The influence of ligand substituents on the resulting architecture of the complexes was investigated using different CDP ligands.
Article
Chemistry, Inorganic & Nuclear
Satyendra Kumar, Malathy Selvachandran, Kuppuswamy Arumugam, Mohamed C. Shaw, Che Wu, Michael Maurer, Xiaodong Zhang, Stephen Sproules, Joel T. Mague, James P. Donahue
Summary: Open-ended, singly metalated dithiolene complexes were prepared using different methods, and their structures were characterized by X-ray crystallography.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Erik T. Ouellette, Julian S. Magdalenski, Robert G. Bergman, John Arnold
Summary: We report the synthesis and characterization of a novel rhenium-group 9 heterobimetallic diazenido species and its related diazenido and hydride complexes. Furthermore, we demonstrate the possibility of N-C bond formation in heterobimetallic complexes and investigate their properties using spectroscopy and computational studies.
INORGANIC CHEMISTRY
(2022)
Review
Chemistry, Inorganic & Nuclear
Brian J. Goodfellow, Filipe Freire, Ana Luisa Carvalho, Susana S. Aveiro, Peggy Charbonnier, Jean-Marc Moulis, Leonildo Delgado, Gloria C. Ferreira, Joao E. Rodrigues, Pierre Poussin-Courmontagne, Catherine Birck, Alastair McEwen, Anjos L. Macedo
Summary: The SOUL family represents a group of evolutionary conserved putative heme-binding proteins found in animal, plant, and bacterial species. The interaction between tetrapyrroles and HEBP1 was initially thought to involve hydrophobic and electrostatic interactions, but new data confirms the hydrophobic nature of the heme-HEBP1 interaction. The structures of HEBP1 and HEBP2 differ, with HEBP1 maintaining a rigid structure upon heme binding while HEBP2 does not interact with heme at all.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Organic
Giulio Fittolani, Surusch Djalali, Manishkumar A. Chaube, Theodore Tyrikos-Ergas, Marlene C. S. Dal Colle, Andrea Grafmueller, Peter H. Seeberger, Martina Delbianco
Summary: This study investigates the impact of deoxyfluorination on cellulose and chitin, providing insights into their solubility and aggregation properties. The findings offer guidelines for the design of cellulose- and chitin-based materials and suggest the possibility of preparing cellulose and chitin analogues resistant to enzymatic degradation.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2022)
Article
Chemistry, Physical
G. Vimala, Perumal Rajakumar, P. Vinothkumar, Manoj Mohapatra, Perumal Prabhakaran, Jothinathan Sathiya Savithri, Priya Murugasen
Summary: The organic dispirooxindolopyrrolidine (DOP) crystalline salt was synthesized using methanol and characterized using various techniques to study its molecular structure, elemental composition, crystal perfection, heat capacity, mechanical properties, and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Miranda N. Limbach, Aleksandra Antevska, Damilola S. Oluwatoba, Amber L. H. Gray, Xian B. Carroll, Christina M. Hoffmann, Xiaoping Wang, Markus W. Voehler, Carlos A. Steren, Thanh D. Do
Summary: An atomic view of the main aqueous conformation of cyclosporine A (CycA) has been obtained using X-ray and single-crystal neutron diffraction, revealing multiple conformers and providing insight into the membrane permeability and binding of CycA.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biophysics
Jessica Steigenberger, Yentl Verleysen, Niels Geudens, Annemieke Madder, Jose C. Martins, Heiko Heerklotz
Summary: Cyclic lipopeptides (CLiPs) have varying effects on different types of lipid membranes based on their electrostatic properties. The selectivity of CLiPs can be influenced by the lipid regime, with different molecules exhibiting stronger activity or selectivity in specific conditions. Understanding the lipid regime is crucial for accurate interpretation of CLiP activity and selectivity, as well as for predicting effects in different lipid concentrations or cell counts.
BIOPHYSICAL JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Evelina L. Zdorovenko, Alexandra A. Kadykova, Alexander S. Shashkov, Elena P. Kiseleva, Victoria V. Savich, Galina Novik
Summary: The structures of O-polysaccharides from two Pseudomonas strains isolated from Ficus elastica leaves were established using sugar analysis and 2D NMR spectroscopy.
CARBOHYDRATE RESEARCH
(2021)
Article
Chemistry, Inorganic & Nuclear
Ceylan Mutlu Balci, Duygu Palabiyik, Serap Besli
Summary: The study focused on the effects of chain length and base on product diversity in the reactions of hexachlorocyclotriphosphazene with amino alcohols. Different amino alcohols and bases were used in the reactions, leading to the formation of various open chain and spiro compounds. Analysis techniques such as elemental analysis, mass spectrometry, NMR spectroscopy, and X-Ray crystallography were employed to characterize the isolated compounds. The discussion also included the product varieties in reactions with diols, diamines, and amino alcohols.
INORGANICA CHIMICA ACTA
(2021)
Article
Biochemistry & Molecular Biology
Tamas Lazar, Elizabeth Martinez-Perez, Federica Quaglia, Andras Hatos, Lucia B. Chemes, Javier A. Iserte, Nicolas A. Mendez, Nicolas A. Garrone, Tadeo E. Saldano, Julia Marchetti, Ana Julia Velez Rueda, Pau Bernado, Martin Blackledge, Tiago N. Cordeiro, Eric Fagerberg, Julie D. Forman-Kay, Maria S. Fornasari, Toby J. Gibson, Gregory-Neal W. Gomes, Claudiu C. Gradinaru, Teresa Head-Gordon, Malene Ringkjobing Jensen, Edward A. Lemke, Sonia Longhi, Cristina Marino-Buslje, Giovanni Minervini, Tanja Mittag, Alexander Miguel Monzon, Rohit Pappu, Gustavo Parisi, Sylvie Ricard-Blum, Kiersten M. Ruff, Edoardo Salladini, Marie Skepo, Dmitri Svergun, Sylvain D. Vallet, Mihaly Varadi, Peter Tompa, Silvio C. E. Tosatto, Damiano Piovesan
Summary: The Protein Ensemble Database (PED) has been significantly updated to version 4.0, with cutting-edge technology and an increased amount of data. The database now includes a renewed graphical interface, interactive feature viewer, and high-quality data guaranteed by a new submission process. Additionally, a new search engine allows users to build advanced queries and search all entry fields.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Chemistry, Physical
Nefise Ozcelik, Tuncay Tunc, Raziye Catak Celik, Mahmut Erzengin, Haci Ozisik
Summary: A newly synthesized hydrazone derivative was characterized using various methods including XRD for crystal structure determination and antioxidant activity testing. The results showed potential radical scavenging ability of the synthesized compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Inorganic & Nuclear
Nathan Davison, James A. Quirk, Corinne Wills, Casey Dixon, Paul G. Waddell, James A. Dawson, Erli Lu
Summary: Multidentate neutral amine ligands play vital roles in coordination chemistry and catalysis. This study comprehensively mapped out the coordination modes of three multidentate neutral amine ligands with Group-1 metal cations, providing guidance for coordination chemists in designing metal complexes.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Yuko Bando, Yu Hou, Lydia Seyfarth, Jannik Probst, Sebastian Goetze, Marta Bogacz, Ute A. Hellmich, Pierre Stallforth, Maria Mittag, Hans-Dieter Arndt
Summary: The structure of orfamide A was corrected using chemical synthesis and analysis, and the importance of its configuration in biological activity was explored.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Olga L. Malkina, Jean-Cyrille Hierso, Vladimir G. Malkin
Summary: This study presents two computational approaches for analyzing transmission pathways of indirect nuclear spin-spin couplings in high-resolution nuclear magnetic resonance. These approaches allow visualization of individual pathways and estimation of their relative importance. Using these methods, researchers have discovered the significance of lone pairs from phosphorus and selenium in the spin-spin transmission.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Medicinal
Leopold Thabault, Chiara Brustenga, Perrine Savoyen, Megane Van Gysel, Johan Wouters, Pierre Sonveaux, Raphael Frederik, Maxime Liberelle
Summary: This article describes the funding and support received for this research.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Immunology
Anke Breine, Megane Van Gysel, Mathias Elsocht, Clemence Whiteway, Chantal Philippe, Theo Quinet, Adam Valcek, Johan Wouters, Steven Ballet, Charles Van der Henst
Summary: This article investigates the issue of carbapenem-resistant Acinetobacter baumannii bacteria and identifies a compound with inhibitory activity against these strains.
FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY
(2022)
Article
Chemistry, Organic
Arnaud Osi, Nikolay Tumanov, Johan Wouters, Aurelien Chardon, Guillaume Berionni
Summary: A new boratriptycene derivative with a selenium atom in the bridgehead position of the triptycene scaffold was synthesized, and its Lewis acidity was evaluated experimentally and computationally. The introduction of a selenium atom allows precise modification of the pyramidalization of the boron atom environment, affecting the Lewis acidity parameters of the triarylborane.
SYNTHESIS-STUTTGART
(2023)
Article
Pharmacology & Pharmacy
Niaz Muhammad, Mukhtar Ahmad, Muhammad Sirajuddin, Zafar Ali, Nikolay Tumanov, Johan Wouters, Abdelbasset Chafik, Kuebra Solak, Ahmet Mavi, Shabbir Muhammad, Shaukat Shujah, Saqib Ali, Abdullah G. Al-Sehemi
Summary: In this study, four new carboxylates complexes were synthesized and their structures and properties were investigated. The results showed that these complexes exhibited different coordination modes and high activity, and displayed dose-dependent cytotoxic effects on lung cancer cells. Molecular docking analysis also demonstrated significant interactions between these complexes and DNA, tubulin, and coronaviruses proteins.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Chemistry, Organic
Laurie Bodart, Johan Wouters
Summary: This study presents useful descriptors for discriminating structures with selenium-containing chalcogen bonds. The most relevant parameters for identifying conventional chalcogen bonds are the C-Se angle and the distance between X and the C-Se-C plane, while for chalcogen...pi bonds, the relevant parameters are the C-Se angle and the angle between the C-Se bond and the normal to the aromatic ring plane.
SYNTHESIS-STUTTGART
(2023)
Article
Chemistry, Medicinal
Marie Haufroid, Alexander N. Volkov, Johan Wouters
Summary: Tuberculosis remains as a major cause of death caused by a treatable pathogen. The increasing resistance to common antibiotics necessitates the development of new drugs with new therapeutic targets. The enzyme MtSerB2, which allows immune evasion of Mycobacterium tuberculosis, is a potential target for drug design. This study presents a new approach based on virtual screening for selecting harmine-derived compounds to inhibit MtSerB2. The affinity of these compounds for MtSerB2 is characterized through screening methods, providing structural information and the development of pharmacophore models for more complex inhibitors. This research may lead to the development of antimycobacterial molecules targeting MtSerB2 and inhibiting the growth of the pathogen.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Microbiology
Catherine Cesa-Luna, Niels Geudens, Lea Girard, Vic De Roo, Hassan R. Maklad, Jose C. Martins, Monica Hofte, Rene De Mot
Summary: By mining the genomes of Pseudomonas species, we have mapped the global Pseudomonas lipopeptidome and found its impressive diversity to be linked to taxonomy of the producers. The synthesis of lipopeptides is facilitated by nonribosomal peptide synthetases (NRPSs), which assemble siderophores and lipopeptides. Our analysis also revealed that lipopeptide production is confined to the Pseudomonas fluorescens lineage and shows a correlation between NRPS and taxonomic affiliation.
Article
Chemistry, Multidisciplinary
Kevin Van Holsbeeck, Baptiste Fischer, Simon Gonzalez, Charlene Gadais, Wim Versees, Jose C. Martins, Charlotte Martin, Alexandre Wohlkoenig, Jan Steyaert, Steven Ballet
Summary: RAS proteins play a crucial role in regulating intracellular signaling networks and mutations that stabilize their active state are associated with cancer development. The study investigated the potential of developing peptide mimetics to modulate RAS signaling by mimicking the complementarity-determining region 3 (CDR3) of the regulatory guanine nucleotide exchange factor (GEF) son of sevenless 1 (SOS1). Through optimization and conformational rigidification, CDR3 mimetics with half of the maximal activation potential of Nanobody14 (Nb14) were obtained, demonstrating the feasibility of modulating protein-protein interactions through structural mimicry of a paratope.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Alessia Lasorsa, Krishnendu Bera, Idir Malki, Elian Dupre, Francois-Xavier Cantrelle, Hamida Merzougui, Davy Sinnaeve, Xavier Hanoulle, Jozef Hritz, Isabelle Landrieu
Summary: Phosphorylation of Tau protein is associated with Alzheimer's disease progression, and the interaction between Tau and BIN1 is modulated by phosphorylation. Nuclear magnetic resonance spectroscopy studies show that phosphorylation affects the local structure and dynamics of Tau peptide, which in turn affects the binding with BIN1.
Article
Chemistry, Multidisciplinary
Arnaud Osi, Nikolay Tumanov, Luca Fusaro, Johan Wouters, Guillaume Berionni, Aurelien Chardon
Summary: Isolation and characterization of highly reactive intermediates are important for understanding chemical reactivity. The chemistry of borylated sulfate, triflimidate, and triflate anions were studied in order to synthesize unique analogs of protonated Bronsted superacids. Complexes formed by borylation with a 9-boratriptycene derived Lewis super acid and a weakly coordinated anion were characterized in solution and in the solid state, exhibiting unique structures and reactivities.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Carlos A. Elena-Real, Amin Sagar, Annika Urbanek, Matija Popovic, Anna Morato, Alejandro Estana, Aurelie Fournet, Christine Doucet, Xamuel L. Lund, Zhen-Dan Shi, Luca Costa, Aurelien Thureau, Frederic Allemand, Rolf E. Swenson, Pierre-Emmanuel Milhiet, Ramon Crehuet, Alessandro Barducci, Juan Cortes, Davy Sinnaeve, Nathalie Sibille, Pau Bernado
Summary: Huntington's disease is caused by an expansion of CAG repeats in the HTT gene, resulting in an extended polyglutamine tract in huntingtin. Through site-specific isotopic labeling and NMR investigations, researchers have found that the polyglutamine tract adopts long alpha-helical conformations and that alpha-helical stability is more important than the number of glutamines in defining aggregation kinetics and fibril structure. These findings provide insights into the pathogenicity of the expanded huntingtin exon 1 and contribute to a better understanding of polyglutamine-related diseases.
NATURE STRUCTURAL & MOLECULAR BIOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Arnaud Osi, Nicolas Niessen, Damien Mahaut, Benoit Champagne, Aurelien Chardon, Nikolay Tumanov, Johan Wouters, Guillaume Berionni
Summary: The association between pyridine and collidine with a pyramidal triarylborane belonging to the 9-boratriptycene family is explored using NMR spectroscopy and X-ray diffraction analysis. Despite the large size and steric hindrance, the boron Lewis superacid enables the formation of a stable Lewis adduct. X-ray diffraction analysis reveals an exceptional deformation of the collidine moiety, resulting in a small twist of the collidine ring into a boat-like conformation. Computational investigations suggest that steric repulsions decrease the Gibbs free energy of Lewis adduct formation.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2023)
Article
Chemistry, Multidisciplinary
Laurie Bodart, Jeanne Body, Nikolay Tumanov, Tom Leyssens, Johan Wouters
Summary: This study identifies and characterizes four new solid forms of pyrimethamine and sulfathiazole, including a cocrystal and solvated salt cocrystals. The desolvation of the salt cocrystals leads to the formation of stable mixtures. Additionally, both the pyrimethamine-sulfathiazole cocrystal and solvated salt cocrystal show an increase in drug solubility.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Organic
Gabija Poskaite, David E. Wheatley, Neil Wells, Bruno Linclau, Davy Sinnaeve
Summary: Due to the complexity of the NMR spectra of reducing sugars caused by tautomeric equilibria, it is challenging to determine the coupling constant that is necessary for the analysis and assignment of substituents. This study demonstrates that 1D FESTA technique can be used to obtain individual spectra of both pyranoside and furanoside forms of reducing fluorosugars, providing a more complete characterization compared to the standard sel-TOCSY method. The power of FESTA is illustrated by the first full NMR characterization of several fluorosugars, including the important fluorosugar 2-deoxy-2-fluoroglucose.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Biology
Elise Pierson, Florian De Pol, Marianne Fillet, Johan Wouters
Summary: This study provides a structural, biophysical, and enzymological characterization of Mycobacterium tuberculosis phosphoserine phosphatase MtSerB2. The enzyme exists in dimeric, trimeric, and tetrameric forms with different activity levels and interconverts through a conformationally flexible monomeric state. This research lays the foundation for future allosteric drug discovery and understanding of the enzyme's multifunctional properties.
COMMUNICATIONS BIOLOGY
(2023)
Article
Chemistry, Organic
Fuying Zhu, Yamei Lin
Summary: In this study, a low-metal iron-supported catalyst (Fe20/NC-Mg) was reported for the efficient synthesis of quinoxaline compounds, using water as a solvent and without additional bases. The synergistic effect of FeNx site and Mg (OH)2 nanorods in the catalyst played a key role in achieving high yields (82-91%) in 16 examples. The gram-level synthesis and reusability of the catalysts after four cycles demonstrated its industrial application potential.
Article
Chemistry, Organic
Mikhail Kozlov, Alexey Tyurin, Andrey Dmitrenok, Vyacheslav Rusak, Aleksander Fedorov, Igor Zavarzin, Yulia Volkova
Summary: This study presents a novel and practical synthesis method for phosphorus-substituted 1,3,4-thiadiazolines using phosphorylthioformic acid hydrazides and ketones. The protocol demonstrates operational simplicity, availability of reagents, and tolerance towards different functional groups.
Article
Chemistry, Organic
Jisna Jose, Thomas Mathew
Summary: 2-Cyclopentenone and its derivatives are highly esteemed synthetic intermediates with exceptional utility in organic synthesis. They are favored structural motifs in numerous pharmaceutical drugs and natural products, highlighting their significance. The review discusses the various methods used to synthesize cyclopentenones from 2016 to 2023.
